I would use the strain-stress relationship to extract the elastic constants from distorted crystals. pay attention to properly include relaxation of internal degrees of freedom stefano
On 07/07/2015 15:42, Mojtaba Mirseraji wrote: > Dear ESPRESSO users and developers > > I want to know how to calculate elastic constants (C33, C12, C13,C44,C66 ...) > ! > Do you have any good paper that explain them step by step and easily? > > Regards > > Mojtaba Mirseraji > Ph.D. Candidate > Physics Department > Arak Univ. > I.R.IRAN > > On 6/23/15, Mojtaba Mirseraji <[email protected]> wrote: >> Dear ESPRESSO users and developers >> >> I want to know how to calculate elastic constants (C33, C12, C13,C44,C66 >> ...) ! >> Do you have any good paper that explain them step by step and easily? >> >> Regards >> >> Mojtaba Mirseraji >> Ph.D. Candidate >> Physics Department >> Arak Univ. >> I.R.IRAN >> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
